REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xzz_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXLSLTLL DATA SEQUENCE GAAVVGQECE VQIVFKNPLP VTLTNVVFRL EGSGLQRPKI LNVGDIGGNE DATA SEQUENCE TVTLRQSFVP VRPGPRQLIA SLDSPQLSQV HGVIQVDVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.679 174.600 0.132 0.000 1.055 -1 S CA 0.000 58.295 58.200 0.158 0.000 1.107 -1 S CB 0.000 63.424 63.200 0.374 0.000 0.593 694 S N 3.645 119.421 115.700 0.126 0.000 2.599 694 S HA 0.987 5.457 4.470 0.001 0.000 0.294 694 S C -1.265 173.387 174.600 0.087 0.000 1.094 694 S CA -0.818 57.433 58.200 0.085 0.000 0.931 694 S CB 2.245 65.479 63.200 0.056 0.000 1.093 694 S HN 0.470 nan 8.310 nan 0.000 0.488 695 L N 1.344 122.612 121.223 0.075 0.000 2.386 695 L HA 0.735 5.075 4.340 0.001 0.000 0.271 695 L C -0.324 176.586 176.870 0.066 0.000 0.993 695 L CA -0.191 54.696 54.840 0.078 0.000 0.819 695 L CB 2.352 44.461 42.059 0.083 0.000 1.294 695 L HN 0.927 nan 8.230 nan 0.000 0.414 696 T N 2.525 117.120 114.554 0.068 0.000 2.921 696 T HA 0.571 4.921 4.350 0.001 0.000 0.297 696 T C -0.355 174.393 174.700 0.080 0.000 1.013 696 T CA -0.620 61.517 62.100 0.062 0.000 0.990 696 T CB 1.349 70.244 68.868 0.044 0.000 1.023 696 T HN 0.276 nan 8.240 nan 0.000 0.447 697 L N 3.265 124.539 121.223 0.085 0.000 2.410 697 L HA 0.303 4.644 4.340 0.001 0.000 0.273 697 L C 0.692 177.594 176.870 0.054 0.000 1.152 697 L CA -0.341 54.556 54.840 0.095 0.000 0.855 697 L CB 0.343 42.460 42.059 0.096 0.000 1.129 697 L HN 0.569 nan 8.230 nan 0.000 0.463 698 L N 4.066 125.313 121.223 0.041 0.000 2.851 698 L HA 0.413 4.753 4.340 0.001 0.000 0.237 698 L C 0.659 177.525 176.870 -0.006 0.000 1.257 698 L CA -0.234 54.615 54.840 0.015 0.000 1.061 698 L CB -0.479 41.586 42.059 0.010 0.000 1.372 698 L HN 0.816 nan 8.230 nan 0.000 0.493 699 G N -0.596 108.200 108.800 -0.007 0.000 2.320 699 G HA2 0.519 4.479 3.960 0.001 0.000 0.296 699 G HA3 0.519 4.479 3.960 0.001 0.000 0.296 699 G C -1.597 173.293 174.900 -0.016 0.000 1.306 699 G CA -0.178 44.908 45.100 -0.022 0.000 0.836 699 G HN 0.033 nan 8.290 nan 0.000 0.517 700 A N -0.783 122.024 122.820 -0.021 0.000 2.386 700 A HA 0.763 5.083 4.320 0.001 0.000 0.248 700 A C 0.718 178.288 177.584 -0.024 0.000 1.082 700 A CA 0.642 52.672 52.037 -0.011 0.000 0.789 700 A CB 0.537 19.531 19.000 -0.010 0.000 1.025 700 A HN 2.295 nan 8.150 nan 0.000 0.490 701 A N 1.746 124.570 122.820 0.007 0.000 2.280 701 A HA 0.579 4.899 4.320 0.001 0.000 0.320 701 A C -0.566 177.028 177.584 0.016 0.000 1.366 701 A CA -0.362 51.687 52.037 0.019 0.000 0.938 701 A CB 0.021 19.079 19.000 0.097 0.000 1.157 701 A HN 1.010 nan 8.150 nan 0.000 0.536 702 V N 3.423 123.333 119.914 -0.007 0.000 2.588 702 V HA 0.238 4.358 4.120 0.001 0.000 0.304 702 V C 0.263 176.360 176.094 0.005 0.000 1.042 702 V CA -0.847 61.454 62.300 0.002 0.000 0.877 702 V CB 1.774 33.592 31.823 -0.008 0.000 0.996 702 V HN 0.621 nan 8.190 nan 0.000 0.425 703 V N 5.152 125.077 119.914 0.020 0.000 2.644 703 V HA 0.268 4.389 4.120 0.001 0.000 0.303 703 V C 1.604 177.704 176.094 0.009 0.000 1.058 703 V CA 2.140 64.454 62.300 0.023 0.000 1.228 703 V CB -0.541 31.295 31.823 0.022 0.000 0.861 703 V HN 1.428 nan 8.190 nan 0.000 0.484 704 G N 2.279 111.084 108.800 0.009 0.000 3.757 704 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 704 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 704 G C 0.556 175.444 174.900 -0.019 0.000 1.411 704 G CA 0.679 45.779 45.100 -0.001 0.000 0.896 704 G HN 1.529 nan 8.290 nan 0.000 0.581 705 Q N 1.481 121.264 119.800 -0.029 0.000 2.304 705 Q HA 0.478 4.819 4.340 0.001 0.000 0.301 705 Q C 0.439 176.384 176.000 -0.091 0.000 1.063 705 Q CA 1.627 57.400 55.803 -0.051 0.000 0.947 705 Q CB -0.094 28.614 28.738 -0.049 0.000 1.201 705 Q HN 1.145 nan 8.270 nan 0.000 0.389 706 E N -0.141 119.998 120.200 -0.102 0.000 2.383 706 E HA 0.410 4.760 4.350 0.001 0.000 0.264 706 E C -0.598 175.852 176.600 -0.250 0.000 1.050 706 E CA -0.231 56.074 56.400 -0.160 0.000 0.896 706 E CB 0.788 30.422 29.700 -0.111 0.000 0.982 706 E HN 0.807 nan 8.360 nan 0.000 0.424 707 C N 3.067 122.089 119.300 -0.463 0.000 3.080 707 C HA 0.578 5.039 4.460 0.001 0.000 0.307 707 C C -1.361 173.281 174.990 -0.579 0.000 1.311 707 C CA -0.360 58.311 59.018 -0.578 0.000 1.533 707 C CB 1.615 28.846 27.740 -0.847 0.000 1.970 707 C HN 0.981 nan 8.230 nan 0.000 0.467 708 E N 1.228 121.248 120.200 -0.301 0.000 2.292 708 E HA 0.661 5.012 4.350 0.001 0.000 0.272 708 E C -1.892 174.762 176.600 0.090 0.000 0.881 708 E CA -0.391 55.967 56.400 -0.070 0.000 0.754 708 E CB 2.173 31.847 29.700 -0.044 0.000 1.201 708 E HN 0.608 nan 8.360 nan 0.000 0.425 709 V N 3.526 123.572 119.914 0.219 0.000 2.769 709 V HA 0.469 4.590 4.120 0.001 0.000 0.312 709 V C -1.241 174.925 176.094 0.120 0.000 1.061 709 V CA -0.396 62.032 62.300 0.213 0.000 0.931 709 V CB 1.931 33.935 31.823 0.302 0.000 1.010 709 V HN 0.803 nan 8.190 nan 0.000 0.433 710 Q N 4.646 124.494 119.800 0.079 0.000 2.337 710 Q HA 0.540 4.881 4.340 0.001 0.000 0.266 710 Q C -1.578 174.441 176.000 0.031 0.000 1.023 710 Q CA -0.829 54.993 55.803 0.032 0.000 0.829 710 Q CB 1.828 30.578 28.738 0.020 0.000 1.306 710 Q HN 0.691 nan 8.270 nan 0.000 0.449 711 I N 3.778 124.336 120.570 -0.021 0.000 2.377 711 I HA 0.408 4.579 4.170 0.001 0.000 0.293 711 I C -0.462 175.651 176.117 -0.007 0.000 0.987 711 I CA -0.809 60.485 61.300 -0.011 0.000 1.185 711 I CB 1.382 39.303 38.000 -0.132 0.000 1.341 711 I HN 0.378 nan 8.210 nan 0.000 0.455 712 V N 6.928 126.875 119.914 0.056 0.000 2.483 712 V HA 0.430 4.551 4.120 0.001 0.000 0.297 712 V C -0.897 175.289 176.094 0.153 0.000 1.027 712 V CA -0.654 61.686 62.300 0.066 0.000 0.855 712 V CB 2.145 33.990 31.823 0.036 0.000 0.995 712 V HN 0.546 nan 8.190 nan 0.000 0.424 713 F N 4.796 124.736 119.950 -0.017 0.000 2.518 713 F HA 0.709 5.237 4.527 0.001 0.000 0.323 713 F C -0.339 175.456 175.800 -0.008 0.000 1.129 713 F CA -0.973 57.026 58.000 -0.002 0.000 0.920 713 F CB 1.822 40.828 39.000 0.009 0.000 1.160 713 F HN 0.437 nan 8.300 nan 0.000 0.440 714 K N 4.896 124.868 120.400 -0.714 0.000 2.263 714 K HA 0.284 4.604 4.320 0.001 0.000 0.272 714 K C -0.515 175.522 176.600 -0.940 0.000 1.033 714 K CA -0.523 55.410 56.287 -0.591 0.000 0.884 714 K CB 0.545 32.848 32.500 -0.328 0.000 1.107 714 K HN 0.589 nan 8.250 nan 0.000 0.460 715 N N 6.245 124.605 118.700 -0.567 0.000 2.417 715 N HA -0.008 4.732 4.740 0.001 0.000 0.272 715 N C -1.743 173.620 175.510 -0.244 0.000 1.304 715 N CA -1.694 51.171 53.050 -0.309 0.000 0.906 715 N CB 0.907 39.366 38.487 -0.046 0.000 1.135 715 N HN 0.489 nan 8.380 nan 0.000 0.483 716 P HA -0.057 nan 4.420 nan 0.000 0.226 716 P C 0.009 177.238 177.300 -0.118 0.000 1.153 716 P CA 0.856 63.867 63.100 -0.148 0.000 0.777 716 P CB 0.440 32.074 31.700 -0.110 0.000 0.794 717 L N 1.477 122.627 121.223 -0.121 0.000 2.343 717 L HA 0.346 4.686 4.340 0.001 0.000 0.275 717 L C -1.405 175.411 176.870 -0.090 0.000 1.056 717 L CA -2.351 52.401 54.840 -0.147 0.000 0.804 717 L CB 1.510 43.426 42.059 -0.237 0.000 1.203 717 L HN -0.282 nan 8.230 nan 0.000 0.440 718 P HA 0.030 nan 4.420 nan 0.000 0.255 718 P C -0.038 177.248 177.300 -0.023 0.000 1.301 718 P CA 0.400 63.477 63.100 -0.039 0.000 0.817 718 P CB 0.605 32.289 31.700 -0.027 0.000 1.259 719 V N -0.283 119.614 119.914 -0.029 0.000 2.994 719 V HA 0.392 4.513 4.120 0.001 0.000 0.318 719 V C -0.102 175.996 176.094 0.007 0.000 1.085 719 V CA -0.557 61.742 62.300 -0.001 0.000 0.998 719 V CB 2.074 33.910 31.823 0.022 0.000 1.063 719 V HN -0.128 nan 8.190 nan 0.000 0.447 720 T N 5.300 119.867 114.554 0.023 0.000 2.870 720 T HA 0.374 4.724 4.350 0.001 0.000 0.300 720 T C -0.191 174.535 174.700 0.043 0.000 0.989 720 T CA 0.142 62.260 62.100 0.031 0.000 1.139 720 T CB 0.073 68.958 68.868 0.028 0.000 0.920 720 T HN 0.422 nan 8.240 nan 0.000 0.537 721 L N 4.493 125.750 121.223 0.056 0.000 2.265 721 L HA 0.374 4.715 4.340 0.001 0.000 0.288 721 L C 1.217 178.116 176.870 0.048 0.000 1.058 721 L CA -0.748 54.130 54.840 0.065 0.000 0.809 721 L CB 0.746 42.864 42.059 0.098 0.000 1.179 721 L HN 0.757 nan 8.230 nan 0.000 0.429 722 T N -1.004 113.574 114.554 0.040 0.000 2.936 722 T HA 0.315 4.665 4.350 0.001 0.000 0.282 722 T C 0.507 175.220 174.700 0.022 0.000 1.003 722 T CA -0.767 61.350 62.100 0.029 0.000 1.005 722 T CB 1.058 69.942 68.868 0.028 0.000 1.097 722 T HN 0.562 nan 8.240 nan 0.000 0.532 723 N N -0.681 118.029 118.700 0.017 0.000 2.714 723 N HA -0.120 4.620 4.740 0.001 0.000 0.252 723 N C -0.518 174.996 175.510 0.007 0.000 1.014 723 N CA 0.443 53.500 53.050 0.012 0.000 0.735 723 N CB -1.899 36.594 38.487 0.010 0.000 0.924 723 N HN 0.623 nan 8.380 nan 0.000 0.540 724 V N 0.251 120.169 119.914 0.007 0.000 2.455 724 V HA 0.253 4.374 4.120 0.001 0.000 0.273 724 V C 0.807 176.906 176.094 0.008 0.000 1.045 724 V CA -0.458 61.838 62.300 -0.006 0.000 0.976 724 V CB 1.345 33.160 31.823 -0.014 0.000 0.993 724 V HN 0.054 nan 8.190 nan 0.000 0.475 725 V N 6.314 126.231 119.914 0.004 0.000 2.448 725 V HA 0.475 4.595 4.120 0.001 0.000 0.295 725 V C -0.476 175.651 176.094 0.056 0.000 1.025 725 V CA -0.618 61.699 62.300 0.028 0.000 0.859 725 V CB 1.604 33.426 31.823 -0.002 0.000 0.988 725 V HN 0.715 nan 8.190 nan 0.000 0.431 726 F N 5.635 125.542 119.950 -0.071 0.000 2.443 726 F HA 0.786 5.313 4.527 0.000 0.000 0.335 726 F C 0.055 175.823 175.800 -0.054 0.000 1.104 726 F CA -0.493 57.461 58.000 -0.077 0.000 1.013 726 F CB 1.147 40.105 39.000 -0.071 0.000 1.136 726 F HN 0.397 nan 8.300 nan 0.000 0.470 727 R N 4.794 124.738 120.500 -0.927 0.000 2.803 727 R HA 0.764 5.104 4.340 0.001 0.000 0.276 727 R C -2.056 173.590 176.300 -1.089 0.000 0.978 727 R CA -1.290 54.350 56.100 -0.768 0.000 0.939 727 R CB 2.269 32.338 30.300 -0.386 0.000 1.179 727 R HN 0.701 nan 8.270 nan 0.000 0.472 728 L N 1.564 122.403 121.223 -0.639 0.000 2.464 728 L HA 0.441 4.782 4.340 0.001 0.000 0.266 728 L C -1.334 175.396 176.870 -0.234 0.000 0.965 728 L CA -0.065 54.526 54.840 -0.415 0.000 0.833 728 L CB 1.855 43.784 42.059 -0.217 0.000 1.296 728 L HN 0.782 nan 8.230 nan 0.000 0.405 729 E N 3.122 123.201 120.200 -0.202 0.000 2.445 729 E HA 0.888 5.238 4.350 0.001 0.000 0.279 729 E C -1.044 175.459 176.600 -0.162 0.000 1.018 729 E CA -1.344 54.960 56.400 -0.159 0.000 0.816 729 E CB 2.244 31.866 29.700 -0.129 0.000 1.356 729 E HN 0.794 nan 8.360 nan 0.000 0.462 730 G N -0.499 108.217 108.800 -0.139 0.000 2.473 730 G HA2 0.471 4.431 3.960 0.001 0.000 0.298 730 G HA3 0.471 4.431 3.960 0.001 0.000 0.298 730 G C -0.957 173.890 174.900 -0.088 0.000 1.575 730 G CA -0.312 44.714 45.100 -0.124 0.000 0.846 730 G HN 0.700 nan 8.290 nan 0.000 0.585 731 S N -0.550 115.114 115.700 -0.061 0.000 2.516 731 S HA 0.576 5.047 4.470 0.001 0.000 0.282 731 S C 1.550 176.134 174.600 -0.026 0.000 1.286 731 S CA 1.080 59.257 58.200 -0.037 0.000 1.066 731 S CB 0.284 63.468 63.200 -0.026 0.000 0.884 731 S HN 2.587 nan 8.310 nan 0.000 0.491 732 G N 1.323 110.116 108.800 -0.012 0.000 2.176 732 G HA2 -0.156 3.804 3.960 0.001 0.000 0.252 732 G HA3 -0.156 3.804 3.960 0.001 0.000 0.252 732 G C 0.443 175.362 174.900 0.031 0.000 1.024 732 G CA 0.708 45.814 45.100 0.011 0.000 0.755 732 G HN 0.877 nan 8.290 nan 0.000 0.507 733 L N -2.665 118.561 121.223 0.006 0.000 2.598 733 L HA 0.472 4.813 4.340 0.001 0.000 0.205 733 L C 0.573 177.451 176.870 0.012 0.000 1.054 733 L CA 0.531 55.373 54.840 0.003 0.000 0.934 733 L CB 0.580 42.530 42.059 -0.181 0.000 1.704 733 L HN 0.213 nan 8.230 nan 0.000 0.491 734 Q N 1.034 120.799 119.800 -0.058 0.000 2.418 734 Q HA 0.292 4.633 4.340 0.001 0.000 0.240 734 Q C -1.213 174.762 176.000 -0.041 0.000 0.859 734 Q CA -0.686 55.094 55.803 -0.039 0.000 0.916 734 Q CB 1.113 29.770 28.738 -0.135 0.000 1.448 734 Q HN 0.198 nan 8.270 nan 0.000 0.439 735 R N 3.537 124.031 120.500 -0.009 0.000 2.619 735 R HA 0.247 4.588 4.340 0.001 0.000 0.268 735 R C -2.142 174.139 176.300 -0.033 0.000 0.990 735 R CA -0.822 55.267 56.100 -0.017 0.000 1.092 735 R CB -1.029 29.270 30.300 -0.001 0.000 0.935 735 R HN 0.384 nan 8.270 nan 0.000 0.415 736 P HA -0.073 nan 4.420 nan 0.000 0.253 736 P C -0.710 176.557 177.300 -0.054 0.000 1.170 736 P CA 0.284 63.344 63.100 -0.067 0.000 0.806 736 P CB 0.481 32.142 31.700 -0.065 0.000 0.775 737 K N 4.370 124.733 120.400 -0.063 0.000 2.172 737 K HA 0.524 4.845 4.320 0.001 0.000 0.276 737 K C -0.252 176.307 176.600 -0.068 0.000 1.013 737 K CA -0.826 55.443 56.287 -0.029 0.000 0.913 737 K CB 0.539 33.055 32.500 0.027 0.000 1.055 737 K HN 0.493 nan 8.250 nan 0.000 0.461 738 I N 4.098 124.659 120.570 -0.015 0.000 2.498 738 I HA 0.517 4.687 4.170 0.001 0.000 0.290 738 I C -1.528 174.633 176.117 0.073 0.000 1.032 738 I CA -1.056 60.236 61.300 -0.014 0.000 1.073 738 I CB 1.162 39.144 38.000 -0.029 0.000 1.251 738 I HN 0.638 nan 8.210 nan 0.000 0.426 739 L N 6.347 127.662 121.223 0.154 0.000 2.408 739 L HA 0.458 4.798 4.340 0.001 0.000 0.268 739 L C -0.520 176.430 176.870 0.134 0.000 0.986 739 L CA -0.652 54.294 54.840 0.177 0.000 0.820 739 L CB 2.028 44.251 42.059 0.275 0.000 1.303 739 L HN 0.527 nan 8.230 nan 0.000 0.411 740 N N 0.964 119.708 118.700 0.075 0.000 2.497 740 N HA 0.428 5.169 4.740 0.001 0.000 0.271 740 N C -1.122 174.411 175.510 0.038 0.000 1.142 740 N CA -0.026 53.053 53.050 0.048 0.000 0.965 740 N CB 1.074 39.579 38.487 0.030 0.000 1.077 740 N HN 0.245 nan 8.380 nan 0.000 0.462 741 V N 1.307 121.239 119.914 0.030 0.000 2.555 741 V HA 0.577 4.697 4.120 0.001 0.000 0.302 741 V C 0.936 177.037 176.094 0.013 0.000 1.038 741 V CA -1.115 61.191 62.300 0.011 0.000 0.887 741 V CB 1.617 33.440 31.823 0.001 0.000 0.991 741 V HN 0.754 nan 8.190 nan 0.000 0.434 742 G N 1.752 110.558 108.800 0.010 0.000 2.432 742 G HA2 0.218 4.179 3.960 0.001 0.000 0.239 742 G HA3 0.218 4.179 3.960 0.001 0.000 0.239 742 G C -0.236 174.676 174.900 0.021 0.000 1.291 742 G CA -0.277 44.831 45.100 0.014 0.000 0.863 742 G HN 0.740 nan 8.290 nan 0.000 0.560 743 D N -0.074 120.339 120.400 0.022 0.000 2.667 743 D HA -0.070 4.571 4.640 0.001 0.000 0.226 743 D C 0.557 176.879 176.300 0.037 0.000 1.137 743 D CA 1.066 55.084 54.000 0.029 0.000 0.855 743 D CB 0.668 41.483 40.800 0.025 0.000 1.194 743 D HN 0.199 nan 8.370 nan 0.000 0.492 744 I N 1.804 122.406 120.570 0.054 0.000 2.354 744 I HA 0.268 4.439 4.170 0.001 0.000 0.286 744 I C 1.300 177.449 176.117 0.053 0.000 1.007 744 I CA -0.735 60.607 61.300 0.070 0.000 1.167 744 I CB 1.446 39.528 38.000 0.137 0.000 1.320 744 I HN 0.222 nan 8.210 nan 0.000 0.458 745 G N 4.083 112.903 108.800 0.033 0.000 2.664 745 G HA2 0.310 4.271 3.960 0.001 0.000 0.242 745 G HA3 0.310 4.271 3.960 0.001 0.000 0.242 745 G C 0.491 175.398 174.900 0.012 0.000 1.225 745 G CA -0.335 44.776 45.100 0.019 0.000 0.849 745 G HN 0.753 nan 8.290 nan 0.000 0.581 746 G N -0.330 108.472 108.800 0.002 0.000 2.380 746 G HA2 0.301 4.262 3.960 0.001 0.000 0.242 746 G HA3 0.301 4.262 3.960 0.001 0.000 0.242 746 G C 0.681 175.566 174.900 -0.025 0.000 1.298 746 G CA 0.376 45.468 45.100 -0.014 0.000 0.878 746 G HN 0.866 nan 8.290 nan 0.000 0.542 747 N N -0.741 117.932 118.700 -0.045 0.000 2.936 747 N HA -0.181 4.559 4.740 0.001 0.000 0.236 747 N C 0.367 175.840 175.510 -0.060 0.000 0.930 747 N CA 1.708 54.722 53.050 -0.059 0.000 0.966 747 N CB -0.799 37.661 38.487 -0.045 0.000 1.090 747 N HN 0.847 nan 8.380 nan 0.000 0.592 748 E N 0.679 120.853 120.200 -0.044 0.000 2.301 748 E HA 0.307 4.657 4.350 0.001 0.000 0.275 748 E C -0.550 176.022 176.600 -0.046 0.000 1.030 748 E CA -0.118 56.264 56.400 -0.030 0.000 0.852 748 E CB 0.802 30.501 29.700 -0.002 0.000 1.060 748 E HN 0.029 nan 8.360 nan 0.000 0.401 749 T N 2.969 117.498 114.554 -0.041 0.000 2.837 749 T HA 0.411 4.761 4.350 0.001 0.000 0.285 749 T C -0.589 174.118 174.700 0.012 0.000 0.984 749 T CA -0.721 61.357 62.100 -0.036 0.000 1.049 749 T CB 1.029 69.870 68.868 -0.044 0.000 0.947 749 T HN 0.369 nan 8.240 nan 0.000 0.472 750 V N 0.604 120.550 119.914 0.053 0.000 2.769 750 V HA 0.956 5.076 4.120 0.001 0.000 0.312 750 V C -0.043 176.068 176.094 0.029 0.000 1.061 750 V CA -1.011 61.316 62.300 0.044 0.000 0.931 750 V CB 1.677 33.539 31.823 0.064 0.000 1.010 750 V HN 0.968 nan 8.190 nan 0.000 0.433 751 T N 2.418 116.967 114.554 -0.009 0.000 2.885 751 T HA 0.863 5.213 4.350 0.001 0.000 0.285 751 T C -0.659 173.992 174.700 -0.083 0.000 1.019 751 T CA -0.719 61.361 62.100 -0.033 0.000 1.010 751 T CB 1.531 70.386 68.868 -0.022 0.000 1.022 751 T HN 1.472 nan 8.240 nan 0.000 0.466 752 L N -0.125 121.015 121.223 -0.137 0.000 2.434 752 L HA 0.766 5.107 4.340 0.001 0.000 0.260 752 L C -0.626 176.162 176.870 -0.136 0.000 0.983 752 L CA -1.475 53.259 54.840 -0.175 0.000 0.820 752 L CB 2.233 44.102 42.059 -0.315 0.000 1.361 752 L HN 0.551 nan 8.230 nan 0.000 0.410 753 R N 1.636 122.087 120.500 -0.081 0.000 2.460 753 R HA 0.608 4.948 4.340 0.001 0.000 0.303 753 R C -1.187 175.117 176.300 0.006 0.000 0.968 753 R CA -0.763 55.324 56.100 -0.022 0.000 0.889 753 R CB 2.194 32.489 30.300 -0.008 0.000 1.123 753 R HN 0.636 nan 8.270 nan 0.000 0.455 754 Q N 1.279 121.124 119.800 0.074 0.000 2.285 754 Q HA 0.242 4.582 4.340 0.001 0.000 0.269 754 Q C -1.292 174.830 176.000 0.202 0.000 1.030 754 Q CA -0.429 55.458 55.803 0.140 0.000 0.788 754 Q CB 2.063 30.925 28.738 0.206 0.000 1.266 754 Q HN 0.707 nan 8.270 nan 0.000 0.438 755 S N 2.707 118.497 115.700 0.150 0.000 2.578 755 S HA 0.919 5.389 4.470 0.001 0.000 0.283 755 S C -0.477 174.247 174.600 0.206 0.000 1.195 755 S CA -0.531 57.725 58.200 0.095 0.000 1.050 755 S CB 0.627 63.828 63.200 0.002 0.000 1.012 755 S HN 0.587 nan 8.310 nan 0.000 0.511 756 F N -1.604 118.362 119.950 0.026 0.000 2.668 756 F HA 0.765 5.293 4.527 0.001 0.000 0.309 756 F C -1.765 174.045 175.800 0.017 0.000 1.117 756 F CA -1.498 56.516 58.000 0.023 0.000 0.951 756 F CB 0.961 39.977 39.000 0.026 0.000 1.323 756 F HN 0.376 nan 8.300 nan 0.000 0.451 757 V N 2.191 122.192 119.914 0.145 0.000 2.350 757 V HA 0.467 4.587 4.120 0.001 0.000 0.285 757 V C -2.401 173.795 176.094 0.170 0.000 1.014 757 V CA -1.922 60.403 62.300 0.043 0.000 0.831 757 V CB 1.264 33.102 31.823 0.025 0.000 1.000 757 V HN 0.598 nan 8.190 nan 0.000 0.433 758 P HA 0.086 nan 4.420 nan 0.000 0.268 758 P C 0.499 177.859 177.300 0.100 0.000 1.205 758 P CA 0.366 63.581 63.100 0.192 0.000 0.771 758 P CB 1.385 33.183 31.700 0.164 0.000 0.858 759 V N 3.574 123.539 119.914 0.085 0.000 3.212 759 V HA 0.241 4.362 4.120 0.001 0.000 0.244 759 V C 0.467 176.584 176.094 0.039 0.000 1.151 759 V CA 0.972 63.303 62.300 0.052 0.000 1.119 759 V CB 0.077 31.928 31.823 0.046 0.000 0.838 759 V HN 0.391 nan 8.190 nan 0.000 0.470 760 R N 1.294 121.819 120.500 0.041 0.000 2.628 760 R HA 0.520 4.861 4.340 0.001 0.000 0.288 760 R C -2.691 173.630 176.300 0.034 0.000 0.980 760 R CA -1.796 54.322 56.100 0.030 0.000 0.891 760 R CB 2.227 32.539 30.300 0.021 0.000 1.188 760 R HN 0.236 nan 8.270 nan 0.000 0.450 761 P HA 0.421 nan 4.420 nan 0.000 0.279 761 P C -0.151 177.163 177.300 0.024 0.000 1.276 761 P CA -0.057 63.060 63.100 0.028 0.000 0.801 761 P CB 0.998 32.711 31.700 0.021 0.000 1.127 762 G N -0.139 108.675 108.800 0.024 0.000 2.592 762 G HA2 -0.042 3.918 3.960 0.001 0.000 0.684 762 G HA3 -0.042 3.918 3.960 0.001 0.000 0.684 762 G C -3.014 171.898 174.900 0.022 0.000 1.291 762 G CA -0.994 44.118 45.100 0.020 0.000 0.891 762 G HN 0.520 nan 8.290 nan 0.000 0.544 763 P HA 0.379 nan 4.420 nan 0.000 0.265 763 P C -0.056 177.250 177.300 0.011 0.000 1.222 763 P CA 0.323 63.432 63.100 0.015 0.000 0.767 763 P CB 0.408 32.115 31.700 0.011 0.000 0.801 764 R N 2.329 122.835 120.500 0.011 0.000 2.808 764 R HA 0.422 4.762 4.340 0.001 0.000 0.272 764 R C -0.324 175.968 176.300 -0.013 0.000 0.995 764 R CA -0.874 55.226 56.100 -0.001 0.000 0.917 764 R CB 1.992 32.296 30.300 0.006 0.000 1.217 764 R HN 0.459 nan 8.270 nan 0.000 0.471 765 Q N 1.342 121.122 119.800 -0.032 0.000 2.274 765 Q HA 0.441 4.782 4.340 0.001 0.000 0.260 765 Q C -0.860 175.090 176.000 -0.083 0.000 0.974 765 Q CA -1.073 54.704 55.803 -0.043 0.000 0.876 765 Q CB 2.293 31.008 28.738 -0.039 0.000 1.297 765 Q HN 0.186 nan 8.270 nan 0.000 0.446 766 L N 2.988 124.156 121.223 -0.092 0.000 2.333 766 L HA 0.507 4.848 4.340 0.001 0.000 0.280 766 L C -1.292 175.522 176.870 -0.093 0.000 1.004 766 L CA -0.421 54.331 54.840 -0.147 0.000 0.820 766 L CB 1.509 43.450 42.059 -0.197 0.000 1.247 766 L HN 0.501 nan 8.230 nan 0.000 0.416 767 I N 4.368 124.872 120.570 -0.109 0.000 2.436 767 I HA 0.723 4.893 4.170 0.001 0.000 0.289 767 I C -0.134 175.908 176.117 -0.124 0.000 1.010 767 I CA -0.311 60.936 61.300 -0.090 0.000 1.098 767 I CB 1.896 39.841 38.000 -0.090 0.000 1.266 767 I HN 0.660 nan 8.210 nan 0.000 0.434 768 A N 4.481 127.254 122.820 -0.080 0.000 2.324 768 A HA 0.917 5.237 4.320 0.001 0.000 0.330 768 A C -0.177 177.326 177.584 -0.136 0.000 1.165 768 A CA -0.377 51.589 52.037 -0.119 0.000 0.813 768 A CB 1.067 20.167 19.000 0.166 0.000 1.197 768 A HN 0.736 nan 8.150 nan 0.000 0.484 769 S N 1.595 117.128 115.700 -0.278 0.000 2.632 769 S HA 0.833 5.304 4.470 0.001 0.000 0.289 769 S C -1.209 173.300 174.600 -0.151 0.000 1.115 769 S CA -0.762 57.337 58.200 -0.169 0.000 0.889 769 S CB 1.676 64.783 63.200 -0.155 0.000 1.116 769 S HN 0.950 nan 8.310 nan 0.000 0.486 770 L N 1.987 123.140 121.223 -0.116 0.000 2.438 770 L HA 0.657 4.997 4.340 0.001 0.000 0.270 770 L C -1.858 174.940 176.870 -0.121 0.000 0.972 770 L CA -0.088 54.669 54.840 -0.140 0.000 0.831 770 L CB 1.768 43.636 42.059 -0.319 0.000 1.273 770 L HN 1.033 nan 8.230 nan 0.000 0.405 771 D N 2.350 122.696 120.400 -0.090 0.000 2.649 771 D HA 0.671 5.312 4.640 0.001 0.000 0.249 771 D C -1.386 174.888 176.300 -0.043 0.000 1.112 771 D CA 0.189 54.153 54.000 -0.059 0.000 0.850 771 D CB 2.118 42.889 40.800 -0.048 0.000 1.399 771 D HN 0.459 nan 8.370 nan 0.000 0.503 772 S N 3.065 118.752 115.700 -0.023 0.000 2.542 772 S HA 0.457 4.928 4.470 0.001 0.000 0.276 772 S C -2.314 172.299 174.600 0.021 0.000 1.148 772 S CA -1.054 57.146 58.200 0.000 0.000 0.886 772 S CB 1.657 64.859 63.200 0.004 0.000 1.109 772 S HN 0.179 nan 8.310 nan 0.000 0.458 773 P HA -0.057 nan 4.420 nan 0.000 0.218 773 P C 0.904 178.240 177.300 0.059 0.000 1.148 773 P CA 1.110 64.230 63.100 0.033 0.000 0.822 773 P CB 0.127 31.843 31.700 0.027 0.000 0.784 774 Q N -1.127 118.722 119.800 0.082 0.000 2.500 774 Q HA -0.006 4.335 4.340 0.001 0.000 0.213 774 Q C 1.635 177.756 176.000 0.202 0.000 0.974 774 Q CA 0.832 56.723 55.803 0.147 0.000 0.918 774 Q CB -0.779 28.039 28.738 0.134 0.000 0.980 774 Q HN 0.311 nan 8.270 nan 0.000 0.505 775 L N -1.171 120.128 121.223 0.127 0.000 2.567 775 L HA 0.105 4.445 4.340 0.001 0.000 0.225 775 L C 0.904 177.839 176.870 0.108 0.000 1.119 775 L CA 0.254 55.170 54.840 0.127 0.000 0.871 775 L CB 0.351 42.458 42.059 0.079 0.000 1.036 775 L HN -0.012 nan 8.230 nan 0.000 0.459 776 S N -1.051 114.698 115.700 0.081 0.000 2.568 776 S HA 0.201 4.672 4.470 0.001 0.000 0.232 776 S C 0.400 175.012 174.600 0.019 0.000 0.975 776 S CA -0.263 57.963 58.200 0.044 0.000 0.949 776 S CB 0.209 63.422 63.200 0.023 0.000 0.829 776 S HN 0.350 nan 8.310 nan 0.000 0.479 777 Q N 1.036 120.850 119.800 0.023 0.000 2.257 777 Q HA 0.545 4.886 4.340 0.001 0.000 0.262 777 Q C -0.897 174.975 176.000 -0.213 0.000 0.997 777 Q CA -0.673 55.048 55.803 -0.138 0.000 0.873 777 Q CB 1.889 30.478 28.738 -0.248 0.000 1.312 777 Q HN 0.059 nan 8.270 nan 0.000 0.450 778 V N 2.536 122.296 119.914 -0.257 0.000 2.439 778 V HA 0.267 4.387 4.120 0.001 0.000 0.282 778 V C -0.197 175.702 176.094 -0.324 0.000 1.039 778 V CA -0.485 61.721 62.300 -0.158 0.000 0.913 778 V CB 0.696 32.475 31.823 -0.074 0.000 0.983 778 V HN 0.674 nan 8.190 nan 0.000 0.460 779 H N 2.374 121.452 119.070 0.013 0.000 2.670 779 H HA 0.756 5.312 4.556 0.000 0.000 0.361 779 H C 0.068 175.401 175.328 0.009 0.000 1.169 779 H CA -0.461 55.594 56.048 0.011 0.000 1.198 779 H CB 2.631 32.401 29.762 0.014 0.000 1.700 779 H HN 0.815 nan 8.280 nan 0.000 0.542 780 G N 0.382 109.265 108.800 0.138 0.000 2.701 780 G HA2 0.496 4.457 3.960 0.001 0.000 0.300 780 G HA3 0.496 4.457 3.960 0.001 0.000 0.300 780 G C -1.421 173.520 174.900 0.068 0.000 1.410 780 G CA -0.454 44.692 45.100 0.076 0.000 1.014 780 G HN 0.409 nan 8.290 nan 0.000 0.509 781 V N 2.169 122.110 119.914 0.046 0.000 2.638 781 V HA 0.644 4.765 4.120 0.001 0.000 0.306 781 V C -0.511 175.595 176.094 0.020 0.000 1.052 781 V CA -0.790 61.528 62.300 0.031 0.000 0.885 781 V CB 1.714 33.549 31.823 0.020 0.000 0.999 781 V HN 0.807 nan 8.190 nan 0.000 0.424 782 I N 2.774 123.354 120.570 0.016 0.000 2.545 782 I HA 0.700 4.870 4.170 0.001 0.000 0.292 782 I C 0.338 176.460 176.117 0.008 0.000 1.040 782 I CA -0.285 61.021 61.300 0.011 0.000 1.068 782 I CB 1.868 39.874 38.000 0.010 0.000 1.251 782 I HN 0.851 nan 8.210 nan 0.000 0.424 783 Q N 6.155 125.958 119.800 0.005 0.000 2.295 783 Q HA 0.518 4.858 4.340 0.001 0.000 0.259 783 Q C -1.254 174.748 176.000 0.003 0.000 0.976 783 Q CA -0.381 55.424 55.803 0.003 0.000 0.923 783 Q CB 1.021 29.759 28.738 0.000 0.000 1.185 783 Q HN 0.548 nan 8.270 nan 0.000 0.410 784 V N 2.049 121.965 119.914 0.003 0.000 2.370 784 V HA 0.572 4.692 4.120 0.001 0.000 0.279 784 V C 0.378 176.473 176.094 0.002 0.000 1.029 784 V CA -0.200 62.102 62.300 0.003 0.000 0.870 784 V CB 1.212 33.038 31.823 0.004 0.000 0.984 784 V HN 0.956 nan 8.190 nan 0.000 0.451 785 D N 4.706 125.106 120.400 0.002 0.000 2.456 785 D HA 0.543 5.184 4.640 0.001 0.000 0.219 785 D C -0.275 176.025 176.300 0.001 0.000 1.126 785 D CA -0.274 53.726 54.000 0.001 0.000 0.890 785 D CB 1.297 42.097 40.800 0.000 0.000 1.025 785 D HN 0.421 nan 8.370 nan 0.000 0.511 786 V N 1.467 121.381 119.914 0.001 0.000 2.498 786 V HA 0.658 4.779 4.120 0.001 0.000 0.279 786 V C 1.238 177.332 176.094 0.001 0.000 1.048 786 V CA -0.819 61.481 62.300 0.001 0.000 0.967 786 V CB 0.713 32.537 31.823 0.002 0.000 0.988 786 V HN 0.886 nan 8.190 nan 0.000 0.473 787 A N 0.000 122.821 122.820 0.001 0.000 2.254 787 A HA 0.000 4.320 4.320 0.001 0.000 0.244 787 A CA 0.000 52.037 52.037 0.001 0.000 0.836 787 A CB 0.000 19.000 19.000 0.001 0.000 0.831 787 A HN 0.000 nan 8.150 nan 0.000 0.486